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Because of their natural one-dimensional (1D) structure combined with intricate chiral variations, carbon nanotubes (CNTs) exhibit various exceptional physical properties, such as ultrahigh electrical and thermal conductivity, exceptional…
First-principles spin-polarized calculations have been performed on passivated Boron-Nitride Nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs) (also called as Stone-Wales line-defects). Two kinds of PHLDs, namely, even-line…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one dimensional materials and molecular electronics. The chirality of…
The role of the sublimation of the compound and of the evaporation of the constituents from the gold nanoparticle during the growth of semiconductor nanowires is exemplified with CdTe-ZnTe heterostructures. Operating close to the upper…
When a liquid film lies on a non-wettable substrate, the configuration is unstable and the film then retracts from a solid substrate to form droplets. This phenomenon, known as dewetting, commonly leads to undesirable morphological changes.…
The bending of a carbon nanotube is studied by considering the structural evolution of a carbon nanotorus from elastic deformation to the onset of the kinks and eventually to the collapse of the walls of the nanotorus. The changes in the…
The stacking of different 2D materials provides a promising approach to realize new states of quantum matter. In this combined scanning tunneling microscopy (STM) and density functional theory (DFT) study we show that the structure in…
Mott transitions in real materials are first order and almost always associated with lattice distortions, both features promoting the emergence of nanotextured phases. This nanoscale self-organization creates spatially inhomogeneous…
The electronic and optical properties of spherical nanoheterostructures are studied within the semi-empirical $sp^{3}s^{*}$ tight-binding model including the spin-orbit interaction. We use a symmetry-based approach previously applied to…
A very efficient method for the calculation of the effective optical response of nano-structured composite systems allows the design of metamaterials tailored for specific optical polarization properties. We use our method to design 2D…
We consider electronic spectra of twisted carbon nanotubes and their perturbation by impurity atoms absorbed at different positions on nanotube surface within the framework of Anderson hybrid model. A special attention is given to the cases…
Hybrid integration of two-dimensional (2D) materials with nanophotonic platforms has enabled compact optoelectronic devices by leveraging the unique optical and electronic properties of atomically thin layers. While most efforts have…
Coiled Carbon Nanotubes (CCNTs) are increasingly set to become a vital factor in the new generation of nanodevices and energy-absorbing materials due to their outstanding properties. In the following work, the multi-objective optimization…
The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
Optoelectronic measurements of carbon nanotube transistors have shown a wide variety of sensitivites to the incident light. Direct photocurrent processes compete with a number of extrinsic mechanisms. Here we show that visible light…
CdSe nanoplatelets show perfectly quantized thicknesses of few monolayers. They present a situation of extreme, yet well defined quantum confinement. Due to large dielectric contrast between the semiconductor and its ligand environment,…
We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…